N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide

C26H23FN6O2S — CID 159823314

About N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide

N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 159823314) has the molecular formula C26H23FN6O2S and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 159823314
• Molecular Formula: C26H23FN6O2S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.16
• IUPAC Name: N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4ccnn4C)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C26H23FN6O2S/c1-16-13-18(7-8-21(16)28-2)32-24(35)26(10-4-11-26)33(25(32)36)19-6-5-17(20(27)14-19)15-29-23(34)22-9-12-30-31(22)3/h5-9,12-14H,4,10-11,15H2,1,3H3,(H,29,34)
• InChIKey: NMNAUCZFCJVBHW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 74.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide (CID 159823314) is N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide is [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4ccnn4C)c(F)c3)C2=S)cc1C.

What is the InChIKey of N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is NMNAUCZFCJVBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2S/c1-16-13-18(7-8-21(16)28-2)32-24(35)26(10-4-11-26)33(25(32)36)19-6-5-17(20(27)14-19)15-29-23(34)22-9-12-30-31(22)3/h5-9,12-14H,4,10-11,15H2,1,3H3,(H,29,34).

What are the key properties of N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide?

N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159823314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).